tert-butyl N-[(1-methylsulfinylpyrrolo[2,3-b]pyridin-4-yl)methyl]carbamate;tert-butyl N-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)carbamate;methane

C28H40N6O5S — CID 143965265

IUPACtert-butyl N-[(1-methylsulfinylpyrrolo[2,3-b]pyridin-4-yl)methyl]carbamate;tert-butyl N-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)carbamate;methane
SMILESC.CC(C)(C)OC(=O)NCc1ccnc2[nH]ccc12.CS(=O)n1ccc2c(CNC(=O)OC(C)(C)C)ccnc21
InChIInChI=1S/C14H19N3O3S.C13H17N3O2.CH4/c1-14(2,3)20-13(18)16-9-10-5-7-15-12-11(10)6-8-17(12)21(4)19;1-13(2,3)18-12(17)16-8-9-4-6-14-11-10(9)5-7-15-11;/h5-8H,9H2,1-4H3,(H,16,18);4-7H,8H2,1-3H3,(H,14,15)(H,16,17);1H4
InChIKeyPLSVTOGRIKCICF-UHFFFAOYSA-N
MW572.73 g/mol
LogP5.43
Rot. Bonds5

About tert-butyl N-[(1-methylsulfinylpyrrolo[2,3-b]pyridin-4-yl)methyl]carbamate;tert-butyl N-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)carbamate;methane

tert-butyl N-[(1-methylsulfinylpyrrolo[2,3-b]pyridin-4-yl)methyl]carbamate;tert-butyl N-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)carbamate;methane (PubChem CID 143965265) has the molecular formula C28H40N6O5S and a molecular weight of 572.73 g/mol. Its IUPAC name is tert-butyl N-[(1-methylsulfinylpyrrolo[2,3-b]pyridin-4-yl)methyl]carbamate;tert-butyl N-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)carbamate;methane.

Molecular Properties

Compound Nametert-butyl N-[(1-methylsulfinylpyrrolo[2,3-b]pyridin-4-yl)methyl]carbamate;tert-butyl N-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)carbamate;methane
PubChem CID143965265
Molecular FormulaC28H40N6O5S
Molecular Weight572.73 g/mol
Exact Mass572.28
IUPAC Nametert-butyl N-[(1-methylsulfinylpyrrolo[2,3-b]pyridin-4-yl)methyl]carbamate;tert-butyl N-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)carbamate;methane
SMILESC.CC(C)(C)OC(=O)NCc1ccnc2[nH]ccc12.CS(=O)n1ccc2c(CNC(=O)OC(C)(C)C)ccnc21
InChIInChI=1S/C14H19N3O3S.C13H17N3O2.CH4/c1-14(2,3)20-13(18)16-9-10-5-7-15-12-11(10)6-8-17(12)21(4)19;1-13(2,3)18-12(17)16-8-9-4-6-14-11-10(9)5-7-15-11;/h5-8H,9H2,1-4H3,(H,16,18);4-7H,8H2,1-3H3,(H,14,15)(H,16,17);1H4
InChIKeyPLSVTOGRIKCICF-UHFFFAOYSA-N
XLogP5.43
TPSA140.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.73
LogP ≤ 55.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1-methylsulfinylpyrrolo[2,3-b]pyridin-4-yl)methyl]carbamate;tert-butyl N-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)carbamate;methane?
The IUPAC name of tert-butyl N-[(1-methylsulfinylpyrrolo[2,3-b]pyridin-4-yl)methyl]carbamate;tert-butyl N-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)carbamate;methane (CID 143965265) is tert-butyl N-[(1-methylsulfinylpyrrolo[2,3-b]pyridin-4-yl)methyl]carbamate;tert-butyl N-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)carbamate;methane.
What is the SMILES notation for tert-butyl N-[(1-methylsulfinylpyrrolo[2,3-b]pyridin-4-yl)methyl]carbamate;tert-butyl N-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)carbamate;methane?
The canonical SMILES for tert-butyl N-[(1-methylsulfinylpyrrolo[2,3-b]pyridin-4-yl)methyl]carbamate;tert-butyl N-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)carbamate;methane is C.CC(C)(C)OC(=O)NCc1ccnc2[nH]ccc12.CS(=O)n1ccc2c(CNC(=O)OC(C)(C)C)ccnc21.
What is the InChIKey of tert-butyl N-[(1-methylsulfinylpyrrolo[2,3-b]pyridin-4-yl)methyl]carbamate;tert-butyl N-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)carbamate;methane?
The InChIKey is PLSVTOGRIKCICF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3S.C13H17N3O2.CH4/c1-14(2,3)20-13(18)16-9-10-5-7-15-12-11(10)6-8-17(12)21(4)19;1-13(2,3)18-12(17)16-8-9-4-6-14-11-10(9)5-7-15-11;/h5-8H,9H2,1-4H3,(H,16,18);4-7H,8H2,1-3H3,(H,14,15)(H,16,17);1H4.
What are the key properties of tert-butyl N-[(1-methylsulfinylpyrrolo[2,3-b]pyridin-4-yl)methyl]carbamate;tert-butyl N-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)carbamate;methane?
tert-butyl N-[(1-methylsulfinylpyrrolo[2,3-b]pyridin-4-yl)methyl]carbamate;tert-butyl N-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)carbamate;methane has a molecular weight of 572.73 g/mol, XLogP of 5.43, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1-methylsulfinylpyrrolo[2,3-b]pyridin-4-yl)methyl]carbamate;tert-butyl N-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)carbamate;methane is sourced from PubChem (CID 143965265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).